[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate

C16H10Cl2N2O3 — CID 2351055

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H10Cl2N2O3/c17-12-5-11(6-13(18)7-12)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21)
InChIKeyPRAOLFHIKXBVSR-UHFFFAOYSA-N
MW349.17 g/mol
LogP3.66
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 2351055) has the molecular formula C16H10Cl2N2O3 and a molecular weight of 349.17 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID2351055
Molecular FormulaC16H10Cl2N2O3
Molecular Weight349.17 g/mol
Exact Mass348.01
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H10Cl2N2O3/c17-12-5-11(6-13(18)7-12)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21)
InChIKeyPRAOLFHIKXBVSR-UHFFFAOYSA-N
XLogP3.66
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-(3,5-dichlorophenoxy)acetamide
CID 26216328
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504512
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363378
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701692

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate (CID 2351055) is [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate is N#Cc1ccccc1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is PRAOLFHIKXBVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3/c17-12-5-11(6-13(18)7-12)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 349.17 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 2351055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).